#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:06:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178885 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111410.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4111410
loop_
_publ_author_name
'Nathaniel L. Rosi'
'Jaheon Kim'
'Mohamed Eddaoudi'
'Banglin Chen'
'Michael O'Keeffe'
'Omar M. Yaghi'
_publ_contact_author_address
;
Department of Chemistry
930 N. University Ave.
Ann Arbor, MI 48109-1055
USA
;
_publ_contact_author_email       oyaghi@umich.edu
_publ_contact_author_fax         '+1 734 763 2307'
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_contact_author_phone       '+1 734 615 2146'
_publ_section_title
;
 Rod Packings and Metal-Organic Frameworks Constructed from Rod-Shaped
 Secondary Building Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1504
_journal_page_last               1518
_journal_paper_doi               10.1021/ja045123o
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C26 H32 N2 O12 Zn3'
_chemical_formula_sum            'C26 H32 N2 O12 Zn3'
_chemical_formula_weight         760.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   17.664(3)
_cell_length_b                   14.848(2)
_cell_length_c                   18.129(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4404.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37233
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details
;
Ratio of minimum to maximum apparent transmission:  0.818727
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       rod
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          1.464
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0327P)²+0.8544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                7487
_reflns_number_total             9998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045123o_s1.cif
_cod_data_source_block           MOF69c
_cod_original_cell_volume        4404.5(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4111410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 1.0000 0.0000 1.0000 0.01130(7) Uani 1 2 d S
Zn2 Zn 0.997367(10) -0.098201(12) 0.833616(10) 0.01291(6) Uani 1 1 d .
Zn3 Zn 1.002143(10) 0.095496(12) 0.833159(10) 0.01244(6) Uani 1 1 d .
Zn4 Zn 0.999619(10) -0.003811(11) 0.665620(10) 0.01123(6) Uani 1 1 d .
Zn5 Zn 1.003543(10) 0.098470(12) 0.504954(10) 0.01231(6) Uani 1 1 d .
O1 O 0.95202(8) 0.00191(7) 0.87848(7) 0.0129(3) Uani 1 1 d .
H1H H 0.9099(12) 0.0007(10) 0.8641(11) 0.002(5) Uiso 1 1 d .
O2 O 1.04748(8) -0.00315(7) 0.78796(7) 0.0126(2) Uani 1 1 d .
H2H H 1.0933(13) -0.0060(11) 0.8045(12) 0.013(5) Uiso 1 1 d .
O3 O 0.95175(8) -0.00093(7) 0.54339(7) 0.0124(2) Uani 1 1 d .
H3H H 0.9080(13) 0.0004(11) 0.5280(12) 0.009(5) Uiso 1 1 d .
O4 O 0.89543(6) 0.06654(7) 1.00127(6) 0.0171(2) Uani 1 1 d .
O5 O 1.07518(7) -0.17686(8) 0.90863(6) 0.0191(3) Uani 1 1 d .
O6 O 0.89040(6) -0.06211(7) 0.66706(6) 0.0163(2) Uani 1 1 d .
O7 O 0.91525(7) -0.17160(8) 0.75793(6) 0.0190(3) Uani 1 1 d .
O8 O 1.06048(7) 0.12643(7) 1.00981(6) 0.0193(3) Uani 1 1 d .
O9 O 1.09091(7) 0.16496(8) 0.90517(6) 0.0213(3) Uani 1 1 d .
O10 O 0.94871(6) 0.12783(7) 0.65500(6) 0.0181(2) Uani 1 1 d .
O11 O 0.91533(7) 0.16465(8) 0.75821(6) 0.0201(3) Uani 1 1 d .
O12 O 1.11306(6) 0.04873(7) 0.67115(6) 0.0170(2) Uani 1 1 d .
O13 O 1.09391(7) 0.16112(8) 0.58388(6) 0.0186(3) Uani 1 1 d .
O14 O 1.04584(7) -0.13499(7) 0.67133(6) 0.0186(2) Uani 1 1 d .
O15 O 0.92562(7) 0.18138(7) 0.43260(6) 0.0176(2) Uani 1 1 d .
O16 O 0.78498(7) 0.98297(8) 0.79501(8) 0.0259(3) Uani 1 1 d .
O17 O 0.21408(7) 0.96910(9) -0.12112(7) 0.0263(3) Uani 1 1 d .
O18 O 0.28344(8) 0.49275(8) 0.95376(8) 0.0282(3) Uani 1 1 d .
N1 N 0.67968(10) 0.99742(10) 0.67551(9) 0.0262(4) Uani 1 1 d .
N2 N 0.32168(9) 0.98377(11) -0.00317(9) 0.0260(4) Uani 1 1 d .
N3 N 0.17621(9) 0.45796(11) 0.83955(9) 0.0273(4) Uani 1 1 d .
C1 C 1.11626(9) -0.14311(11) 0.97602(9) 0.0154(3) Uani 1 1 d .
C2 C 0.68442(9) -0.30043(11) 0.53091(9) 0.0168(3) Uani 1 1 d .
C3 C 0.72972(10) -0.33112(11) 0.60744(9) 0.0197(4) Uani 1 1 d .
H3A H 0.7178 -0.3880 0.6245 0.024 Uiso 1 1 calc R
C4 C 0.70276(10) -0.21775(11) 0.50601(9) 0.0197(4) Uani 1 1 d .
H4 H 0.6722 -0.1972 0.4535 0.024 Uiso 1 1 calc R
C5 C 0.79215(10) -0.27857(11) 0.65867(9) 0.0200(4) Uani 1 1 d .
H5 H 0.8231 -0.2995 0.7109 0.024 Uiso 1 1 calc R
C6 C 0.76526(10) -0.16492(11) 0.55712(9) 0.0194(4) Uani 1 1 d .
H6 H 0.7776 -0.1084 0.5398 0.023 Uiso 1 1 calc R
C7 C 0.80966(9) -0.19508(11) 0.63387(9) 0.0161(3) Uani 1 1 d .
C8 C 0.87688(9) -0.13821(11) 0.68949(9) 0.0148(3) Uani 1 1 d .
C9 C 1.10467(9) 0.16355(10) 0.97939(9) 0.0154(3) Uani 1 1 d .
C10 C 1.18144(9) 0.20976(11) 1.03238(9) 0.0160(3) Uani 1 1 d .
C11 C 1.20305(10) 0.20894(11) 1.11436(9) 0.0178(3) Uani 1 1 d .
H11 H 1.1683 0.1809 1.1367 0.021 Uiso 1 1 calc R
C12 C 0.73260(10) 0.24881(11) 0.50006(9) 0.0193(4) Uani 1 1 d .
H12 H 0.7177 0.2479 0.4440 0.023 Uiso 1 1 calc R
C13 C 0.77502(10) 0.25122(11) 0.66349(9) 0.0173(3) Uani 1 1 d .
H13 H 0.7895 0.2518 0.7196 0.021 Uiso 1 1 calc R
C14 C 0.80500(10) 0.20893(11) 0.54905(9) 0.0190(4) Uani 1 1 d .
H14 H 0.8398 0.1809 0.5267 0.023 Uiso 1 1 calc R
C15 C 0.82655(9) 0.21004(10) 0.63112(9) 0.0153(3) Uani 1 1 d .
C16 C 0.90303(9) 0.16401(10) 0.68438(9) 0.0149(3) Uani 1 1 d .
C17 C 1.13370(9) 0.12137(11) 0.64897(9) 0.0148(3) Uani 1 1 d .
C18 C 1.21080(9) 0.16718(11) 0.70239(9) 0.0157(3) Uani 1 1 d .
C19 C 0.74524(10) 0.26434(11) 0.17332(9) 0.0180(3) Uani 1 1 d .
H19 H 0.7219 0.2488 0.1185 0.022 Uiso 1 1 calc R
C20 C 0.74598(10) 0.35618(12) 0.28253(9) 0.0211(4) Uani 1 1 d .
H20 H 0.7244 0.4050 0.3023 0.025 Uiso 1 1 calc R
C21 C 0.81341(9) 0.21848(11) 0.22357(9) 0.0170(3) Uani 1 1 d .
H21 H 0.8378 0.1732 0.2028 0.020 Uiso 1 1 calc R
C22 C 0.81262(10) 0.30810(11) 0.33358(9) 0.0199(4) Uani 1 1 d .
H22 H 0.8353 0.3228 0.3886 0.024 Uiso 1 1 calc R
C23 C 0.84628(9) 0.23864(10) 0.30450(9) 0.0147(3) Uani 1 1 d .
C24 C 0.91453(9) 0.18081(10) 0.35876(9) 0.0147(3) Uani 1 1 d .
C25 C 0.75542(11) 1.01216(11) 0.72658(11) 0.0226(4) Uani 1 1 d .
H25 H 0.7896 1.0482 0.7088 0.027 Uiso 1 1 calc R
C26 C 0.62395(10) 0.94030(12) 0.69735(11) 0.0265(4) Uani 1 1 d .
H26A H 0.5769 0.9769 0.6967 0.032 Uiso 1 1 calc R
H26B H 0.6526 0.9179 0.7523 0.032 Uiso 1 1 calc R
C27 C 0.59277(12) 0.86096(13) 0.64221(11) 0.0345(5) Uani 1 1 d .
H27A H 0.5593 0.8826 0.5887 0.052 Uiso 1 1 calc R
H27B H 0.5596 0.8223 0.6620 0.052 Uiso 1 1 calc R
H27C H 0.6392 0.8264 0.6400 0.052 Uiso 1 1 calc R
C28 C 0.65098(13) 1.03639(16) 0.59556(12) 0.0419(6) Uani 1 1 d .
H28A H 0.6367 0.9871 0.5559 0.050 Uiso 1 1 calc R
H28B H 0.6959 1.0715 0.5895 0.050 Uiso 1 1 calc R
C29 C 0.57753(13) 1.09688(17) 0.57827(15) 0.0588(8) Uani 1 1 d .
H29A H 0.5304 1.0607 0.5764 0.088 Uiso 1 1 calc R
H29B H 0.5652 1.1269 0.5269 0.088 Uiso 1 1 calc R
H29C H 0.5894 1.1423 0.6203 0.088 Uiso 1 1 calc R
C30 C 0.24473(11) 0.99653(11) -0.05239(11) 0.0225(4) Uani 1 1 d .
H30 H 0.2105 1.0298 -0.0326 0.027 Uiso 1 1 calc R
C31 C 0.37853(11) 0.93320(13) -0.02864(11) 0.0318(4) Uani 1 1 d .
H31A H 0.4215 0.9746 -0.0310 0.038 Uiso 1 1 calc R
H31B H 0.3487 0.9097 -0.0830 0.038 Uiso 1 1 calc R
C32 C 0.35119(12) 1.02079(15) 0.07757(12) 0.0374(5) Uani 1 1 d .
H32A H 0.3685 0.9706 0.1163 0.045 Uiso 1 1 calc R
H32B H 0.3058 1.0528 0.0857 0.045 Uiso 1 1 calc R
C33 C 0.41867(14) 0.85551(15) 0.02575(13) 0.0470(6) Uani 1 1 d .
H33A H 0.4547 0.8788 0.0777 0.070 Uiso 1 1 calc R
H33B H 0.4508 0.8201 0.0023 0.070 Uiso 1 1 calc R
H33C H 0.3766 0.8172 0.0325 0.070 Uiso 1 1 calc R
C34 C 0.42174(13) 1.08484(16) 0.09378(14) 0.0506(6) Uani 1 1 d .
H34A H 0.4693 1.0518 0.0926 0.076 Uiso 1 1 calc R
H34B H 0.4352 1.1123 0.1463 0.076 Uiso 1 1 calc R
H34C H 0.4066 1.1320 0.0530 0.076 Uiso 1 1 calc R
C35 C 0.25443(10) 0.45629(12) 0.88865(11) 0.0255(4) Uani 1 1 d .
H35 H 0.2911 0.4237 0.8714 0.031 Uiso 1 1 calc R
C36 C 0.11611(11) 0.50813(13) 0.86054(12) 0.0294(5) Uani 1 1 d .
H36A H 0.1441 0.5373 0.9129 0.035 Uiso 1 1 calc R
H36B H 0.0755 0.4654 0.8660 0.035 Uiso 1 1 calc R
C37 C 0.14831(12) 0.40849(15) 0.76406(11) 0.0407(5) Uani 1 1 d .
H37A H 0.1966 0.3862 0.7544 0.049 Uiso 1 1 calc R
H37B H 0.1183 0.4504 0.7203 0.049 Uiso 1 1 calc R
C38 C 0.07202(13) 0.57896(15) 0.80052(14) 0.0464(6) Uani 1 1 d .
H38A H 0.1120 0.6172 0.7899 0.070 Uiso 1 1 calc R
H38B H 0.0388 0.6159 0.8216 0.070 Uiso 1 1 calc R
H38C H 0.0366 0.5499 0.7510 0.070 Uiso 1 1 calc R
C39 C 0.09376(14) 0.32994(15) 0.76217(13) 0.0518(6) Uani 1 1 d .
H39A H 0.1233 0.2876 0.8048 0.078 Uiso 1 1 calc R
H39B H 0.0776 0.2994 0.7106 0.078 Uiso 1 1 calc R
H39C H 0.0449 0.3516 0.7699 0.078 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 180.000(1) . 3_757
O1 Zn1 O4 90.22(5) . 3_757
O1 Zn1 O4 89.78(5) 3_757 3_757
O1 Zn1 O4 89.78(5) . .
O1 Zn1 O4 90.22(5) 3_757 .
O4 Zn1 O4 180.000(1) 3_757 .
O1 Zn1 O8 86.05(4) . 3_757
O1 Zn1 O8 93.95(4) 3_757 3_757
O4 Zn1 O8 90.00(4) 3_757 3_757
O4 Zn1 O8 90.00(4) . 3_757
O1 Zn1 O8 93.95(4) . .
O1 Zn1 O8 86.05(4) 3_757 .
O4 Zn1 O8 90.00(4) 3_757 .
O4 Zn1 O8 90.00(4) . .
O8 Zn1 O8 180.0 3_757 .
O7 Zn2 O5 107.90(5) . .
O7 Zn2 O1 113.73(5) . .
O5 Zn2 O1 116.93(5) . .
O7 Zn2 O2 115.97(5) . .
O5 Zn2 O2 114.26(5) . .
O1 Zn2 O2 87.22(5) . .
O11 Zn3 O9 115.09(6) . .
O11 Zn3 O1 107.80(5) . .
O9 Zn3 O1 118.18(5) . .
O11 Zn3 O2 116.16(5) . .
O9 Zn3 O2 108.88(5) . .
O1 Zn3 O2 88.09(5) . .
O3 Zn4 O2 178.53(4) . .
O3 Zn4 O14 93.84(4) . .
O2 Zn4 O14 87.54(4) . .
O3 Zn4 O12 92.34(5) . .
O2 Zn4 O12 87.14(5) . .
O14 Zn4 O12 89.77(4) . .
O3 Zn4 O6 90.88(5) . .
O2 Zn4 O6 89.70(5) . .
O14 Zn4 O6 87.68(4) . .
O12 Zn4 O6 176.02(4) . .
O3 Zn4 O10 83.98(4) . .
O2 Zn4 O10 94.65(4) . .
O14 Zn4 O10 177.52(4) . .
O12 Zn4 O10 91.49(4) . .
O6 Zn4 O10 91.18(4) . .
O13 Zn5 O15 111.85(5) . .
O13 Zn5 O3 117.17(5) . .
O15 Zn5 O3 113.79(5) . .
O13 Zn5 O3 108.67(5) . 3_756
O15 Zn5 O3 117.32(5) . 3_756
O3 Zn5 O3 85.77(5) . 3_756
O13 Zn5 Zn5 122.00(3) . 3_756
O15 Zn5 Zn5 126.05(3) . 3_756
O3 Zn5 Zn5 42.98(3) . 3_756
O3 Zn5 Zn5 42.78(3) 3_756 3_756
Zn3 O1 Zn2 92.44(5) . .
Zn3 O1 Zn1 112.84(6) . .
Zn2 O1 Zn1 111.19(6) . .
Zn3 O1 H1H 116.6(14) . .
Zn2 O1 H1H 111.5(14) . .
Zn1 O1 H1H 111.0(16) . .
Zn3 O2 Zn2 92.26(5) . .
Zn3 O2 Zn4 112.50(6) . .
Zn2 O2 Zn4 112.12(5) . .
Zn3 O2 H2H 114.7(14) . .
Zn2 O2 H2H 111.9(14) . .
Zn4 O2 H2H 112.0(15) . .
Zn5 O3 Zn5 94.23(5) . 3_756
Zn5 O3 Zn4 109.63(5) . .
Zn5 O3 Zn4 112.79(5) 3_756 .
Zn5 O3 H3H 114.4(14) . .
Zn5 O3 H3H 113.2(14) 3_756 .
Zn4 O3 H3H 111.5(16) . .
C1 O4 Zn1 133.19(10) 3_757 .
C1 O5 Zn2 116.06(10) . .
C8 O6 Zn4 131.01(10) . .
C8 O7 Zn2 117.32(10) . .
C9 O8 Zn1 137.07(10) . .
C9 O9 Zn3 119.43(10) . .
C16 O10 Zn4 132.66(10) . .
C16 O11 Zn3 120.99(10) . .
C17 O12 Zn4 133.40(10) . .
C17 O13 Zn5 118.55(10) . .
C24 O14 Zn4 139.53(11) 3_756 .
C24 O15 Zn5 119.55(10) . .
C25 N1 C28 120.53(16) . .
C25 N1 C26 120.74(16) . .
C28 N1 C26 118.72(15) . .
C30 N2 C31 120.80(16) . .
C30 N2 C32 120.45(16) . .
C31 N2 C32 118.75(15) . .
C35 N3 C36 120.55(15) . .
C35 N3 C37 120.91(15) . .
C36 N3 C37 118.53(15) . .
O4 C1 O5 124.83(14) 3_757 .
O4 C1 C2 118.74(14) 3_757 4_656
O5 C1 C2 116.42(14) . 4_656
C4 C2 C3 119.81(15) . .
C4 C2 C1 120.47(14) . 4
C3 C2 C1 119.72(15) . 4
C5 C3 C2 119.86(15) . .
C5 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C6 C4 C2 120.51(15) . .
C6 C4 H4 119.7 . .
C2 C4 H4 119.7 . .
C3 C5 C7 120.19(15) . .
C3 C5 H5 119.9 . .
C7 C5 H5 119.9 . .
C4 C6 C7 119.60(15) . .
C4 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C5 120.01(15) . .
C6 C7 C8 119.90(14) . .
C5 C7 C8 120.09(14) . .
O6 C8 O7 124.91(14) . .
O6 C8 C7 119.34(14) . .
O7 C8 C7 115.74(14) . .
O8 C9 O9 125.08(14) . .
O8 C9 C10 119.10(14) . .
O9 C9 C10 115.81(14) . .
C11 C10 C12 119.62(15) . 4_666
C11 C10 C9 119.94(14) . .
C12 C10 C9 120.41(14) 4_666 .
C13 C11 C10 120.12(15) 4_666 .
C13 C11 H11 119.9 4_666 .
C10 C11 H11 119.9 . .
C14 C12 C10 120.53(15) . 4_565
C14 C12 H12 119.7 . .
C10 C12 H12 119.7 4_565 .
C11 C13 C15 120.27(15) 4_565 .
C11 C13 H13 119.9 4_565 .
C15 C13 H13 119.9 . .
C12 C14 C15 119.70(15) . .
C12 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C13 119.75(14) . .
C14 C15 C16 120.10(14) . .
C13 C15 C16 120.11(14) . .
O10 C16 O11 124.92(14) . .
O10 C16 C15 119.62(14) . .
O11 C16 C15 115.46(14) . .
O12 C17 O13 124.96(14) . .
O12 C17 C18 119.04(14) . .
O13 C17 C18 116.00(14) . .
C19 C18 C20 119.48(14) 4_666 4_666
C19 C18 C17 120.49(14) 4_666 .
C20 C18 C17 119.96(14) 4_666 .
C21 C19 C18 120.52(15) . 4_565
C21 C19 H19 119.7 . .
C18 C19 H19 119.7 4_565 .
C22 C20 C18 120.02(15) . 4_565
C22 C20 H20 120.0 . .
C18 C20 H20 120.0 4_565 .
C19 C21 C23 120.11(15) . .
C19 C21 H21 119.9 . .
C23 C21 H21 119.9 . .
C20 C22 C23 120.31(15) . .
C20 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C21 119.43(14) . .
C22 C23 C24 121.83(14) . .
C21 C23 C24 118.64(14) . .
O14 C24 O15 125.13(14) 3_756 .
O14 C24 C23 118.13(14) 3_756 .
O15 C24 C23 116.72(14) . .
O16 C25 N1 125.39(18) . .
O16 C25 H25 117.3 . .
N1 C25 H25 117.3 . .
N1 C26 C27 112.85(15) . .
N1 C26 H26A 109.0 . .
C27 C26 H26A 109.0 . .
N1 C26 H26B 109.0 . .
C27 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N1 C28 C29 113.00(19) . .
N1 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
N1 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O17 C30 N2 125.69(18) . .
O17 C30 H30 117.2 . .
N2 C30 H30 117.2 . .
N2 C31 C33 113.32(17) . .
N2 C31 H31A 108.9 . .
C33 C31 H31A 108.9 . .
N2 C31 H31B 108.9 . .
C33 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
N2 C32 C34 112.89(18) . .
N2 C32 H32A 109.0 . .
C34 C32 H32A 109.0 . .
N2 C32 H32B 109.0 . .
C34 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O18 C35 N3 126.08(17) . .
O18 C35 H35 117.0 . .
N3 C35 H35 117.0 . .
N3 C36 C38 113.44(17) . .
N3 C36 H36A 108.9 . .
C38 C36 H36A 108.9 . .
N3 C36 H36B 108.9 . .
C38 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
N3 C37 C39 113.39(18) . .
N3 C37 H37A 108.9 . .
C39 C37 H37A 108.9 . .
N3 C37 H37B 108.9 . .
C39 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0410(12) .
Zn1 O1 2.0410(13) 3_757
Zn1 O4 2.1025(11) 3_757
Zn1 O4 2.1025(11) .
Zn1 O8 2.1340(11) 3_757
Zn1 O8 2.1340(11) .
Zn2 O7 1.9169(11) .
Zn2 O5 1.9219(11) .
Zn2 O1 2.0009(12) .
Zn2 O2 2.0033(12) .
Zn3 O11 1.9188(11) .
Zn3 O9 1.9194(11) .
Zn3 O1 1.9844(12) .
Zn3 O2 1.9882(12) .
Zn4 O3 2.0530(12) .
Zn4 O2 2.0545(12) .
Zn4 O14 2.0994(11) .
Zn4 O12 2.1172(11) .
Zn4 O6 2.1238(11) .
Zn4 O10 2.1298(11) .
Zn5 O13 1.9337(11) .
Zn5 O15 1.9417(11) .
Zn5 O3 1.9953(12) .
Zn5 O3 2.0028(12) 3_756
Zn5 Zn5 2.9295(6) 3_756
O1 H1H 0.69(2) .
O2 H2H 0.75(2) .
O3 Zn5 2.0028(12) 3_756
O3 H3H 0.72(2) .
O4 C1 1.2525(19) 3_757
O5 C1 1.2658(19) .
O6 C8 1.2539(19) .
O7 C8 1.2692(18) .
O8 C9 1.2418(19) .
O9 C9 1.2741(19) .
O10 C16 1.2438(19) .
O11 C16 1.2726(19) .
O12 C17 1.2523(19) .
O13 C17 1.2688(18) .
O14 C24 1.2402(18) 3_756
O15 C24 1.2779(18) .
O16 C25 1.229(2) .
O17 C30 1.226(2) .
O18 C35 1.222(2) .
N1 C25 1.327(2) .
N1 C28 1.462(2) .
N1 C26 1.463(2) .
N2 C30 1.329(2) .
N2 C31 1.461(2) .
N2 C32 1.463(2) .
N3 C35 1.332(2) .
N3 C36 1.460(2) .
N3 C37 1.465(2) .
C1 O4 1.2525(19) 3_757
C1 C2 1.497(2) 4_656
C2 C4 1.388(2) .
C2 C3 1.391(2) .
C2 C1 1.497(2) 4
C3 C5 1.384(2) .
C3 H3A 0.9500 .
C4 C6 1.386(2) .
C4 H4 0.9500 .
C5 C7 1.393(2) .
C5 H5 0.9500 .
C6 C7 1.389(2) .
C6 H6 0.9500 .
C7 C8 1.496(2) .
C9 C10 1.500(2) .
C10 C11 1.388(2) .
C10 C12 1.392(2) 4_666
C11 C13 1.381(2) 4_666
C11 H11 0.9500 .
C12 C14 1.385(2) .
C12 C10 1.392(2) 4_565
C12 H12 0.9500 .
C13 C11 1.381(2) 4_565
C13 C15 1.396(2) .
C13 H13 0.9500 .
C14 C15 1.390(2) .
C14 H14 0.9500 .
C15 C16 1.497(2) .
C17 C18 1.504(2) .
C18 C19 1.387(2) 4_666
C18 C20 1.392(2) 4_666
C19 C21 1.385(2) .
C19 C18 1.387(2) 4_565
C19 H19 0.9500 .
C20 C22 1.390(2) .
C20 C18 1.392(2) 4_565
C20 H20 0.9500 .
C21 C23 1.392(2) .
C21 H21 0.9500 .
C22 C23 1.390(2) .
C22 H22 0.9500 .
C23 C24 1.505(2) .
C24 O14 1.2402(19) 3_756
C25 H25 0.9500 .
C26 C27 1.508(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.511(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30 0.9500 .
C31 C33 1.510(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C34 1.506(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35 0.9500 .
C36 C38 1.503(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C39 1.505(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O11 Zn3 O1 Zn2 117.02(5) . .
O9 Zn3 O1 Zn2 -110.34(5) . .
O2 Zn3 O1 Zn2 0.11(4) . .
O11 Zn3 O1 Zn1 -128.74(6) . .
O9 Zn3 O1 Zn1 3.90(8) . .
O2 Zn3 O1 Zn1 114.34(7) . .
O7 Zn2 O1 Zn3 -117.34(5) . .
O5 Zn2 O1 Zn3 115.79(5) . .
O2 Zn2 O1 Zn3 -0.11(4) . .
O7 Zn2 O1 Zn1 127.00(6) . .
O5 Zn2 O1 Zn1 0.12(8) . .
O2 Zn2 O1 Zn1 -115.77(7) . .
O4 Zn1 O1 Zn3 -76.97(6) 3_757 .
O4 Zn1 O1 Zn3 103.03(6) . .
O8 Zn1 O1 Zn3 -166.95(6) 3_757 .
O8 Zn1 O1 Zn3 13.05(6) . .
O4 Zn1 O1 Zn2 25.32(6) 3_757 .
O4 Zn1 O1 Zn2 -154.68(6) . .
O8 Zn1 O1 Zn2 -64.67(6) 3_757 .
O8 Zn1 O1 Zn2 115.33(6) . .
O11 Zn3 O2 Zn2 -109.04(5) . .
O9 Zn3 O2 Zn2 119.10(5) . .
O1 Zn3 O2 Zn2 -0.11(4) . .
O11 Zn3 O2 Zn4 6.05(8) . .
O9 Zn3 O2 Zn4 -125.81(6) . .
O1 Zn3 O2 Zn4 114.99(7) . .
O7 Zn2 O2 Zn3 115.23(5) . .
O5 Zn2 O2 Zn3 -118.28(5) . .
O1 Zn2 O2 Zn3 0.11(4) . .
O7 Zn2 O2 Zn4 -0.20(8) . .
O5 Zn2 O2 Zn4 126.29(6) . .
O1 Zn2 O2 Zn4 -115.32(7) . .
O14 Zn4 O2 Zn3 -164.44(6) . .
O12 Zn4 O2 Zn3 105.67(6) . .
O6 Zn4 O2 Zn3 -76.75(6) . .
O10 Zn4 O2 Zn3 14.41(6) . .
O14 Zn4 O2 Zn2 -62.06(6) . .
O12 Zn4 O2 Zn2 -151.95(6) . .
O6 Zn4 O2 Zn2 25.63(6) . .
O10 Zn4 O2 Zn2 116.79(6) . .
O13 Zn5 O3 Zn5 -108.83(5) . 3_756
O15 Zn5 O3 Zn5 118.05(5) . 3_756
O3 Zn5 O3 Zn5 0.0 3_756 3_756
O13 Zn5 O3 Zn4 7.19(8) . .
O15 Zn5 O3 Zn4 -125.93(6) . .
O3 Zn5 O3 Zn4 116.02(8) 3_756 .
Zn5 Zn5 O3 Zn4 116.02(8) 3_756 .
O14 Zn4 O3 Zn5 -119.31(6) . .
O12 Zn4 O3 Zn5 -29.38(6) . .
O6 Zn4 O3 Zn5 152.96(6) . .
O10 Zn4 O3 Zn5 61.87(6) . .
O14 Zn4 O3 Zn5 -15.73(6) . 3_756
O12 Zn4 O3 Zn5 74.20(6) . 3_756
O6 Zn4 O3 Zn5 -103.46(6) . 3_756
O10 Zn4 O3 Zn5 165.45(6) . 3_756
O1 Zn1 O4 C1 -113.61(14) . 3_757
O1 Zn1 O4 C1 66.39(14) 3_757 3_757
O8 Zn1 O4 C1 160.34(14) 3_757 3_757
O8 Zn1 O4 C1 -19.66(14) . 3_757
O7 Zn2 O5 C1 -156.66(11) . .
O1 Zn2 O5 C1 -26.97(13) . .
O2 Zn2 O5 C1 72.77(12) . .
O3 Zn4 O6 C8 114.05(13) . .
O2 Zn4 O6 C8 -67.30(13) . .
O14 Zn4 O6 C8 20.24(13) . .
O10 Zn4 O6 C8 -161.95(13) . .
O5 Zn2 O7 C8 -154.65(11) . .
O1 Zn2 O7 C8 73.89(12) . .
O2 Zn2 O7 C8 -25.03(13) . .
O1 Zn1 O8 C9 -47.23(16) . .
O1 Zn1 O8 C9 132.77(16) 3_757 .
O4 Zn1 O8 C9 42.99(15) 3_757 .
O4 Zn1 O8 C9 -137.01(15) . .
O11 Zn3 O9 C9 114.87(12) . .
O1 Zn3 O9 C9 -14.46(14) . .
O2 Zn3 O9 C9 -112.70(12) . .
O3 Zn4 O10 C16 128.42(14) . .
O2 Zn4 O10 C16 -52.14(14) . .
O12 Zn4 O10 C16 -139.39(14) . .
O6 Zn4 O10 C16 37.66(14) . .
O9 Zn3 O11 C16 110.58(12) . .
O1 Zn3 O11 C16 -115.14(12) . .
O2 Zn3 O11 C16 -18.32(14) . .
O3 Zn4 O12 C17 61.96(14) . .
O2 Zn4 O12 C17 -116.66(14) . .
O14 Zn4 O12 C17 155.79(14) . .
O10 Zn4 O12 C17 -22.08(14) . .
O15 Zn5 O13 C17 156.67(11) . .
O3 Zn5 O13 C17 22.70(13) . .
O3 Zn5 O13 C17 -72.23(12) 3_756 .
Zn5 Zn5 O13 C17 -26.84(13) 3_756 .
O3 Zn4 O14 C24 46.83(16) . 3_756
O2 Zn4 O14 C24 -132.64(16) . 3_756
O12 Zn4 O14 C24 -45.50(16) . 3_756
O6 Zn4 O14 C24 137.55(16) . 3_756
O13 Zn5 O15 C24 115.90(11) . .
O3 Zn5 O15 C24 -108.50(11) . .
O3 Zn5 O15 C24 -10.63(13) 3_756 .
Zn5 Zn5 O15 C24 -60.41(12) 3_756 .
Zn2 O5 C1 O4 6.6(2) . 3_757
Zn2 O5 C1 C2 -172.20(10) . 4_656
C4 C2 C3 C5 0.8(3) . .
C1 C2 C3 C5 -179.22(15) 4 .
C3 C2 C4 C6 -0.8(3) . .
C1 C2 C4 C6 179.23(15) 4 .
C2 C3 C5 C7 0.1(3) . .
C2 C4 C6 C7 -0.1(3) . .
C4 C6 C7 C5 1.0(3) . .
C4 C6 C7 C8 -179.67(15) . .
C3 C5 C7 C6 -1.0(3) . .
C3 C5 C7 C8 179.69(15) . .
Zn4 O6 C8 O7 54.8(2) . .
Zn4 O6 C8 C7 -126.84(13) . .
Zn2 O7 C8 O6 2.3(2) . .
Zn2 O7 C8 C7 -176.19(10) . .
C6 C7 C8 O6 2.7(2) . .
C5 C7 C8 O6 -178.00(15) . .
C6 C7 C8 O7 -178.77(15) . .
C5 C7 C8 O7 0.6(2) . .
Zn1 O8 C9 O9 46.4(2) . .
Zn1 O8 C9 C10 -132.61(13) . .
Zn3 O9 C9 O8 -6.7(2) . .
Zn3 O9 C9 C10 172.28(10) . .
O8 C9 C10 C11 1.3(2) . .
O9 C9 C10 C11 -177.71(15) . .
O8 C9 C10 C12 179.37(15) . 4_666
O9 C9 C10 C12 0.3(2) . 4_666
C12 C10 C11 C13 -0.2(2) 4_666 4_666
C9 C10 C11 C13 177.83(15) . 4_666
C10 C12 C14 C15 0.2(3) 4_565 .
C12 C14 C15 C13 0.1(3) . .
C12 C14 C15 C16 177.62(15) . .
C11 C13 C15 C14 -0.3(2) 4_565 .
C11 C13 C15 C16 -177.78(15) 4_565 .
Zn4 O10 C16 O11 51.6(2) . .
Zn4 O10 C16 C15 -127.59(13) . .
Zn3 O11 C16 O10 -7.5(2) . .
Zn3 O11 C16 C15 171.65(10) . .
C14 C15 C16 O10 2.8(2) . .
C13 C15 C16 O10 -179.71(15) . .
C14 C15 C16 O11 -176.46(15) . .
C13 C15 C16 O11 1.1(2) . .
Zn4 O12 C17 O13 -41.1(2) . .
Zn4 O12 C17 C18 138.38(12) . .
Zn5 O13 C17 O12 -9.7(2) . .
Zn5 O13 C17 C18 170.81(10) . .
O12 C17 C18 C19 165.57(15) . 4_666
O13 C17 C18 C19 -14.9(2) . 4_666
O12 C17 C18 C20 -17.4(2) . 4_666
O13 C17 C18 C20 162.07(15) . 4_666
C18 C19 C21 C23 2.3(2) 4_565 .
C18 C20 C22 C23 2.3(3) 4_565 .
C20 C22 C23 C21 0.9(2) . .
C20 C22 C23 C24 -175.58(15) . .
C19 C21 C23 C22 -3.2(2) . .
C19 C21 C23 C24 173.40(15) . .
Zn5 O15 C24 O14 -5.3(2) . 3_756
Zn5 O15 C24 C23 172.85(10) . .
C22 C23 C24 O14 -163.48(15) . 3_756
C21 C23 C24 O14 20.0(2) . 3_756
C22 C23 C24 O15 18.2(2) . .
C21 C23 C24 O15 -158.35(14) . .
C28 N1 C25 O16 179.51(18) . .
C26 N1 C25 O16 -1.9(3) . .
C25 N1 C26 C27 -121.43(18) . .
C28 N1 C26 C27 57.2(2) . .
C25 N1 C28 C29 -121.1(2) . .
C26 N1 C28 C29 60.3(2) . .
C31 N2 C30 O17 -0.1(3) . .
C32 N2 C30 O17 179.45(18) . .
C30 N2 C31 C33 -125.20(19) . .
C32 N2 C31 C33 55.2(2) . .
C30 N2 C32 C34 -120.7(2) . .
C31 N2 C32 C34 58.9(2) . .
C36 N3 C35 O18 1.4(3) . .
C37 N3 C35 O18 -177.63(19) . .
C35 N3 C36 C38 122.0(2) . .
C37 N3 C36 C38 -59.0(2) . .
C35 N3 C37 C39 111.7(2) . .
C36 N3 C37 C39 -67.4(2) . .
